Crystal structures, electronic structures and conductivity of Si highly doped RuO2

doi:10.11949/j.issn.0438-1157.20180070

Abstract

Abstract:

The first-principle method based on the density functional theory(DFT) was performed to investigate the crystal structural characteristics of highly Si-doped (Ru_1-xSi_x)O₂ (x=0,0.125,0.25,0.375 and 0.5). The phase analysis of Si-doped RuO₂ evidently proves that the high concentrated Si solid solutions are achieved by thermal decomposition with proper annealing process. The band structures show that the highly Si-doped RuO₂ always maintains metallic nature. The density of states suggests that the electrical conductive-hosts originate from Ru-4d and O-2p electrons, along with small amount Si-3p electrons. The descending of electrical conductivity of Si-doped (Ru_1-xSi_x)O₂ abides by the single exponential attenuation trend with increasing Si doping.

Key words: silica, RuO₂, catalyst, computer simulation, crystal structure, electronic structure, conductivity

摘要：

通过密度泛函理论（density functional theory，DFT）的第一性原理，研究了高Si掺杂的（Ru_1-xSi_x）O₂（x=0、0.125、0.25、0.375、0.5）固溶体材料的晶体结构特征；对采用热分解制备的Si掺杂RuO₂的相分析，证实了通过合适的热分解工艺，可以实现高浓度Si的代位掺杂；能带结构研究显示，高Si掺杂RuO₂材料始终保持金属特性；态密度分析表明，Si可以提供少许Si-3p电子，但导电主体仍来自Ru-4d与O-2p电子；高Si掺杂（Ru_1-xSi_x）O₂的电导率随Si掺杂量的变化符合一阶指数衰减趋势。

关键词: 二氧化硅, 二氧化钌, 催化剂, 计算机模拟, 晶体结构, 电子结构, 导电性

CLC Number:

LI Guorong, ZOU Xiangda, WANG Qifan, WANG Xin, TANG Zhongzhi, ZHOU Yangjie, TANG Dian. Crystal structures, electronic structures and conductivity of Si highly doped RuO₂[J]. CIESC Journal, 2018, 69(8): 3717-3723.

李国荣, 邹翔达, 王启凡, 王欣, 唐中帜, 周扬杰, 唐电. 高Si掺杂RuO₂材料的晶体结构、电子结构和导电性[J]. 化工学报, 2018, 69(8): 3717-3723.

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Crystal structures, electronic structures and conductivity of Si highly doped RuO₂

高Si掺杂RuO₂材料的晶体结构、电子结构和导电性

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